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Summary Geometry Related PDB entries

A1BMD

Summary

Name:	2-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
Formula:	C23 H27 F3 N4 O2
Formal charge:	0
Formula weight:	448.481 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
OpenEye OEToolkits	3.1.0.0	2-[[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cccc(c1C)C(C)NC1=NC=2CCNCC=2C(=O)N1C1CC2(C1)COC2
InChI	InChI	1.06	InChI=1S/C23H27F3N4O2/c1-13-16(4-3-5-18(13)23(24,25)26)14(2)28-21-29-19-6-7-27-10-17(19)20(31)30(21)15-8-22(9-15)11-32-12-22/h3-5,14-15,27H,6-12H2,1-2H3,(H,28,29)/t14-/m1/s1
InChIKey	InChI	1.06	PYRHXRXTFLTMDD-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC1=NC2=C(CNCC2)C(=O)N1C3CC4(COC4)C3)c5cccc(c5C)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](NC1=NC2=C(CNCC2)C(=O)N1C3CC4(COC4)C3)c5cccc(c5C)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(cccc1C(F)(F)F)[C@@H](C)NC2=NC3=C(CNCC3)C(=O)N2C4CC5(C4)COC5
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(cccc1C(F)(F)F)C(C)NC2=NC3=C(CNCC3)C(=O)N2C4CC5(C4)COC5

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PDB entries from 2026-02-11

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